N-cyclopropyl-4-methoxy-2-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 724542
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cn(nc2)C(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-16(2)27-15-17(13-24-27)14-26-10-8-19(9-11-26)30-22-12-20(29-3)6-7-21(22)23(28)25-18-4-5-18/h6-7,12-13,15-16,18-19H,4-5,8-11,14H2,1-3H3,(H,25,28)
• InChIKey: ONRVFQPHOMDFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09678139
• LogD (pH = 7.4): 1.7589358
• Log P: 2.1503065
• 摩尔折射率: 128.3052 cm^3
• 极化性: 44.846073 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.82
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6